A28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C10 | sing | 1.48Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| F16 | C2 | sing | 1.35Å | 1.35Å | |
| F17 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | N6 | sing | 1.40Å | 1.24Å | Aromatic |
| N5 | C9 | sing | 1.37Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.39Å | Aromatic |
| C7 | N18 | sing | 1.40Å | 1.34Å | |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | sing | 1.35Å | 1.35Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | O21 | doub | 1.21Å | 1.23Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 118.6° | 120.2° |
| C2 | C1 | C10 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.4° |
| C1 | C2 | F16 | 121.2° | 119.8° |
| C4 | C1 | C10 | 121.2° | 119.9° |
| C1 | C4 | C8 | 120.4° | 119.6° |
| C1 | C4 | H4 | 119.8° | 120.1° |
| C1 | C10 | C11 | 122.2° | 120.2° |
| C1 | C10 | C15 | 119.3° | 120.1° |
| C3 | C2 | F16 | 118.2° | 119.8° |
| C2 | C3 | F17 | 119.4° | 120.0° |
| C2 | C3 | C9 | 120.3° | 120.0° |
| F17 | C3 | C9 | 120.2° | 120.0° |
| C3 | C9 | N5 | 132.3° | 133.5° |
| C3 | C9 | C8 | 119.8° | 119.7° |
| C8 | C4 | H4 | 119.8° | 120.2° |
| C4 | C8 | C7 | 137.0° | 133.7° |
| C4 | C8 | C9 | 120.1° | 120.0° |
| N6 | N5 | C9 | 110.8° | 109.2° |
| N5 | N6 | C7 | 110.4° | 110.0° |
| N6 | N5 | HN5 | 124.6° | 125.4° |
| N5 | C9 | C8 | 107.7° | 106.8° |
| C9 | N5 | HN5 | 124.6° | 125.4° |
| N6 | C7 | C8 | 108.2° | 107.7° |
| N6 | C7 | N18 | 121.9° | 126.2° |
| C8 | C7 | N18 | 129.4° | 126.2° |
| C7 | C8 | C9 | 102.8° | 106.3° |
| C7 | N18 | C19 | 126.9° | 120.0° |
| C7 | N18 | HN18 | 116.6° | 120.0° |
| C11 | C10 | C15 | 118.5° | 119.7° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C10 | C15 | C14 | 121.2° | 119.9° |
| C10 | C15 | H15 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.3° |
| C12 | C13 | H13 | 120.3° | 119.9° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.1° |
| C19 | N18 | HN18 | 116.6° | 120.0° |
| N18 | C19 | C20 | 114.6° | 120.0° |
| N18 | C19 | O21 | 125.9° | 120.0° |
| C20 | C19 | O21 | 119.5° | 120.0° |
| C19 | C20 | C22 | 111.0° | 109.5° |
| C19 | C20 | H20 | 109.0° | 109.5° |
| C19 | C20 | H20A | 109.0° | 109.5° |
| C22 | C20 | H20 | 109.0° | 109.5° |
| C22 | C20 | H20A | 109.0° | 109.4° |
| C20 | C22 | C23 | 110.5° | 109.5° |
| C20 | C22 | H22 | 109.1° | 109.5° |
| C20 | C22 | H22A | 109.1° | 109.4° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| C23 | C22 | H22 | 109.1° | 109.5° |
| C23 | C22 | H22A | 109.1° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.8° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C10 | 172.9° | 179.7° |
| C1 | C2 | C3 | F16 | 179.3° | 180.0° |
| C1 | C2 | C3 | F17 | 179.1° | 180.0° |
| C1 | C2 | C3 | C9 | 0.3° | 0.0° |
| C2 | C1 | C4 | C8 | 3.9° | 0.3° |
| C2 | C1 | C4 | H4 | 176.1° | 179.8° |
| C2 | C1 | C10 | C11 | 50.9° | 49.7° |
| C2 | C1 | C10 | C15 | 125.5° | 130.0° |
| C4 | C1 | C2 | C3 | 1.8° | 0.1° |
| C4 | C1 | C2 | F16 | 177.5° | 179.9° |
| C1 | C4 | C8 | H4 | 180.0° | 179.9° |
| C1 | C4 | C8 | C7 | 179.9° | 180.0° |
| C1 | C4 | C8 | C9 | 3.9° | 0.6° |
| C4 | C1 | C10 | C11 | 136.2° | 130.0° |
| C4 | C1 | C10 | C15 | 47.4° | 50.3° |
| C10 | C1 | C2 | C3 | 174.8° | 179.7° |
| C10 | C1 | C2 | F16 | 4.5° | 0.3° |
| C10 | C1 | C4 | C8 | 176.8° | 180.0° |
| C10 | C1 | C4 | H4 | 3.2° | 0.1° |
| C1 | C10 | C11 | C15 | 176.4° | 179.8° |
| C1 | C10 | C11 | C12 | 178.7° | 180.0° |
| C1 | C10 | C11 | H11 | 1.3° | 0.0° |
| C1 | C10 | C15 | C14 | 179.3° | 179.7° |
| C1 | C10 | C15 | H15 | 0.7° | 0.0° |
| C2 | C3 | F17 | C9 | 178.8° | 180.0° |
| C2 | C3 | C9 | N5 | 175.5° | 180.0° |
| C2 | C3 | C9 | C8 | 0.4° | 0.3° |
| F16 | C2 | C3 | F17 | 1.6° | 0.0° |
| F16 | C2 | C3 | C9 | 179.6° | 180.0° |
| F17 | C3 | C9 | N5 | 5.7° | 0.0° |
| F17 | C3 | C9 | C8 | 179.1° | 179.7° |
| C3 | C9 | C8 | C4 | 1.7° | 0.5° |
| C3 | C9 | N5 | N6 | 178.8° | 180.0° |
| C3 | C9 | N5 | C8 | 175.6° | 179.7° |
| C3 | C9 | C8 | C7 | 179.1° | 179.9° |
| C3 | C9 | N5 | HN5 | 1.2° | 0.3° |
| C4 | C8 | C9 | N5 | 174.5° | 179.7° |
| C4 | C8 | C7 | N6 | 175.0° | 179.4° |
| C4 | C8 | C7 | C9 | 176.6° | 179.5° |
| C4 | C8 | C7 | N18 | 2.8° | 0.4° |
| H4 | C4 | C8 | C7 | 0.1° | 0.1° |
| H4 | C4 | C8 | C9 | 176.1° | 179.5° |
| N6 | N5 | C9 | HN5 | 180.0° | 179.7° |
| N5 | N6 | C7 | C8 | 0.2° | 0.2° |
| N5 | N6 | C7 | N18 | 172.7° | 180.0° |
| N6 | N5 | C9 | C8 | 3.2° | 0.2° |
| C9 | N5 | N6 | C7 | 2.1° | 0.3° |
| N5 | C9 | C8 | C7 | 2.8° | 0.1° |
| N6 | C7 | C8 | N18 | 172.2° | 179.8° |
| N6 | C7 | C8 | C9 | 1.6° | 0.1° |
| N6 | C7 | N18 | C19 | 152.9° | 0.0° |
| N6 | C7 | N18 | HN18 | 27.1° | 180.0° |
| C7 | N6 | N5 | HN5 | 177.9° | 180.0° |
| C8 | C7 | N18 | C19 | 35.8° | 179.8° |
| C8 | C7 | N18 | HN18 | 144.1° | 0.3° |
| N18 | C7 | C8 | C9 | 173.9° | 179.9° |
| C7 | N18 | C19 | HN18 | 180.0° | 179.9° |
| C7 | N18 | C19 | C20 | 179.6° | 180.0° |
| C7 | N18 | C19 | O21 | 0.2° | 0.0° |
| C8 | C9 | N5 | HN5 | 176.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | C15 | C14 | 2.8° | 0.5° |
| C11 | C10 | C15 | H15 | 177.2° | 179.7° |
| C15 | C10 | C11 | C12 | 2.3° | 0.3° |
| C15 | C10 | C11 | H11 | 177.6° | 179.8° |
| C10 | C15 | C14 | C13 | 1.9° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 178.1° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.1° | 179.9° |
| H11 | C11 | C12 | H12 | 0.9° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 178.1° | 179.7° |
| H13 | C13 | C14 | C15 | 179.7° | 179.7° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 1.9° | 0.0° |
| N18 | C19 | C20 | O21 | 179.4° | 179.9° |
| N18 | C19 | C20 | C22 | 87.9° | 180.0° |
| N18 | C19 | C20 | H20 | 152.0° | 60.0° |
| N18 | C19 | C20 | H20A | 32.1° | 60.1° |
| HN18 | N18 | C19 | C20 | 0.4° | 0.1° |
| HN18 | N18 | C19 | O21 | 179.8° | 180.0° |
| C19 | C20 | C22 | H20 | 120.0° | 120.0° |
| C19 | C20 | C22 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 119.4° | 120.0° |
| C19 | C20 | C22 | C23 | 156.0° | 180.0° |
| C19 | C20 | C22 | H22 | 84.0° | 60.0° |
| C19 | C20 | C22 | H22A | 36.0° | 60.0° |
| O21 | C19 | C20 | C22 | 92.6° | 0.0° |
| O21 | C19 | C20 | H20 | 27.4° | 120.0° |
| O21 | C19 | C20 | H20A | 147.4° | 120.0° |
| C22 | C20 | H20 | H20A | 119.4° | 120.0° |
| C20 | C22 | C23 | H22 | 120.0° | 120.0° |
| C20 | C22 | C23 | H22A | 120.0° | 119.9° |
| C20 | C22 | H22 | H22A | 119.6° | 119.9° |
| C20 | C22 | C23 | H23 | 180.0° | 60.0° |
| C20 | C22 | C23 | H23A | 60.0° | 60.0° |
| C20 | C22 | C23 | H23B | 60.0° | 179.9° |
| H20 | C20 | C22 | C23 | 36.0° | 60.0° |
| H20 | C20 | C22 | H22 | 156.0° | 180.0° |
| H20 | C20 | C22 | H22A | 84.0° | 60.0° |
| H20A | C20 | C22 | C23 | 84.0° | 60.0° |
| H20A | C20 | C22 | H22 | 36.0° | 60.0° |
| H20A | C20 | C22 | H22A | 156.0° | 180.0° |
| C23 | C22 | H22 | H22A | 119.6° | 120.0° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 60.0° | 180.0° |
| H22 | C22 | C23 | H23A | 180.0° | 60.0° |
| H22 | C22 | C23 | H23B | 60.0° | 60.0° |
| H22A | C22 | C23 | H23 | 60.0° | 59.9° |
| H22A | C22 | C23 | H23A | 60.0° | 179.9° |
| H22A | C22 | C23 | H23B | 180.0° | 60.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
